3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane

C9H14ClF3O2 — CID 66034349

IUPAC3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane
SMILESFC(F)(F)COCCC1(CCl)CCOC1
InChIInChI=1S/C9H14ClF3O2/c10-5-8(1-3-14-6-8)2-4-15-7-9(11,12)13/h1-7H2
InChIKeyPRALCFRMUTWSDG-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.60
Rot. Bonds5

About 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane

3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane (PubChem CID 66034349) has the molecular formula C9H14ClF3O2 and a molecular weight of 246.66 g/mol. Its IUPAC name is 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane.

Molecular Properties

Compound Name3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane
PubChem CID66034349
Molecular FormulaC9H14ClF3O2
Molecular Weight246.66 g/mol
Exact Mass246.06
IUPAC Name3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane
SMILESFC(F)(F)COCCC1(CCl)CCOC1
InChIInChI=1S/C9H14ClF3O2/c10-5-8(1-3-14-6-8)2-4-15-7-9(11,12)13/h1-7H2
InChIKeyPRALCFRMUTWSDG-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane?
The IUPAC name of 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane (CID 66034349) is 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane.
What is the SMILES notation for 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane?
The canonical SMILES for 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane is FC(F)(F)COCCC1(CCl)CCOC1.
What is the InChIKey of 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane?
The InChIKey is PRALCFRMUTWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF3O2/c10-5-8(1-3-14-6-8)2-4-15-7-9(11,12)13/h1-7H2.
What are the key properties of 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane?
3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane has a molecular weight of 246.66 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane is sourced from PubChem (CID 66034349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).